GENERAL INFO

Title: 000231831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13IO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -474.873641484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1748 2.9359 0.4227 3.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2506 -85.2333 -90.4678 -1.0879 0.2766 1.0599

JOB |

Energies

Energy Value Units
SCF Done: -474.873583217 Eh
Zero-point correction 0.203248 Eh
Thermal correction to Energy 0.215409 Eh
Thermal correction to Enthalpy 0.216354 Eh
Thermal correction to Gibbs Free Energy 0.162295 Eh
Sum of electronic and zero-point Energies -474.670335 Eh
Sum of electronic and thermal Energies -474.658174 Eh
Sum of electronic and thermal Enthalpies -474.657230 Eh
Sum of electronic and thermal Free Energies -474.711288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1202 2.3846 -0.0133 3.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0439 -79.0121 -90.6684 -0.0698 0.1114 0.0111

Report data Creative Commons License
This HTML file Creative Commons License